Proton transfer and hydrogen bonding in chemical and biological systems : a force field approach

Proton transfer and hydrogen bonds are fundamental for the function, stability, structure
and dynamics of chemically and biologically relevant systems. Hydrogen bonds
can be regarded as incipient proton transfer reactions, so theoretically they can be described in unitary way. Here, a molecular mechanics force field approach is pursued. This is a computationally effecient method, so it can be used to study the strong hydrogen bonding and proton transfer processes in large and complex systems.
After reviewing experimental and theoretical methods for proton transfer processes, especially currently available simulation techniques, our method ``MMPT'' will be presented in detail. The implementation of the code and its validation is discussed. MMPT has been applied to a variety of diverse systems including organic molecules, proteins, and transition metal complexes, and the results will be presented in Chapter 3 - 5. And finally an extension of MMPT to allow proton transport, together with future plans for MMPT development, will be discussed.